benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C22H23NO2 — CID 56693981

IUPACbenzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCc1ccc(C2C3C=CC(CC3)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO2/c1-16-7-9-18(10-8-16)21-19-11-13-20(14-12-19)23(21)22(24)25-15-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3
InChIKeyCVIJFQLIZHRPLQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.02
Rot. Bonds3

About benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 56693981) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID56693981
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namebenzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCc1ccc(C2C3C=CC(CC3)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO2/c1-16-7-9-18(10-8-16)21-19-11-13-20(14-12-19)23(21)22(24)25-15-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3
InChIKeyCVIJFQLIZHRPLQ-UHFFFAOYSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 563561
benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134116312
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 56693981) is benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is Cc1ccc(C2C3C=CC(CC3)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is CVIJFQLIZHRPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16-7-9-18(10-8-16)21-19-11-13-20(14-12-19)23(21)22(24)25-15-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3.
What are the key properties of benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 56693981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).